6-amino-2,3-dihydro-1H-indene-5-sulfonic acid - ≥95% , CAS No.36125-91-4

CAS: 36125-91-4 Cat. No.: A1257756 Molecular Weight: 213.26

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC2=CC(=C(C=C2C1)S(=O)(=O)O)N
• IUPAC Name: 6-amino-2,3-dihydro-1H-indene-5-sulfonic acid
• InChIKey: QTPUGPGPWPDKDV-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3S/c10-8-4-6-2-1-3-7(6)5-9(8)14(11,12)13/h4-5H,1-3,10H2,(H,11,12,13)
• Molecular Weight: 213.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Organosulfonic acids Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Indane - 1-sulfo,2-unsubstituted aromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Amine - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 213.260 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 213.046 Da
• Monoisotopic Mass: 213.046 Da
• Topological Polar Surface Area: 88.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 309.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1